(E)-1H-1,3-benzodiazole-2-carbonimidoyl cyanide
Basic information
- CAS
63823-75-6- Standard SMILES
N#C/C(=N\O)c1nc2ccccc2[nH]1- InChIKey
ISXHVGIAEHZKKT-UHFFFAOYSA-N- Molecular formula
- C9H6N4O
- Average molar mass
- 186.17 g/mol
- Monoisotopic mass
- 186.05416083
Names & identifiers
- Preferred name
- (E)-1H-1,3-benzodiazole-2-carbonimidoyl cyanide
- IUPAC
- (2E)-2-(1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile
- English name
- 1H-Benzimidazole-2-acetonitrile,alpha-(hydroxyimino)-(9CI)
- Molecular formula
- C9H6N4O
- Molecular weight
- 186.17
Names & synonyms
63823-75-6(E)-1H-1,3-benzodiazole-2-carbonimidoyl cyanide(2E)-1h-benzimidazol-2-yl(hydroxyimino)acetonitrile1H-1,3-BENZODIAZOLE-2-CARBONIMIDOYL CYANIDE(E)-N-hydroxy-1H-benzo[d]imidazole-2-carbimidoyl cyanideMLS0005562902-(1,3-dihydrobenzimidazol-2-ylidene)-2-nitrosoacetonitrile(2E)-2-(1H-benzimidazol-2-yl)-2-hydroxyimino-acetonitrileSCHEMBL1160415CHEMBL3208720(1H-Benzoimidazol-2-yl)-[(E)-hydroxyimino]-acetonitrile(2E)-2-(1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile
Show more names
1H-Benzimidazole-2-acetonitrile, α-(hydroxyimino)-(1H-Benzoimidazol-2-yl)-[hydroxyimino]-acetonitrile1H-Benzimidazole-2-acetonitrile,alpha-(hydroxyimino)-(9CI)
DTXSID40419930MFCD00841115SBB038044STK389095AKOS000267835SMR000147607CS-0326754ST45018878
Database identifiers
- CAS
63823-75-6- PubChem CID
- 135437702
- DTXSID
DTXSID40419930- ChEMBL
CHEMBL3208720- Nikkaji
- J2.679.931G
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 85.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 292
Physicochemical properties
- Boiling point
- 463.2 · 463.2±28.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 7.6 · 7.60±0.31(Predicted)
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Compound notes
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